(E)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-methyl-3-phenylprop-2-en-1-one

C20H25NO3S — CID 14247559

IUPAC(E)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-methyl-3-phenylprop-2-en-1-one
SMILESC/C(=C\c1ccccc1)C(=O)N1[C@@H]2C[C@H]3CC[C@]2(CS1(=O)=O)C3(C)C
InChIInChI=1S/C20H25NO3S/c1-14(11-15-7-5-4-6-8-15)18(22)21-17-12-16-9-10-20(17,19(16,2)3)13-25(21,23)24/h4-8,11,16-17H,9-10,12-13H2,1-3H3/b14-11+/t16-,17-,20-/m1/s1
InChIKeyQCJMVQNMURTKFV-NFCPCRNCSA-N
MW359.49 g/mol
LogP3.46
Rot. Bonds2

About (E)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-methyl-3-phenylprop-2-en-1-one

(E)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-methyl-3-phenylprop-2-en-1-one (PubChem CID 14247559) has the molecular formula C20H25NO3S and a molecular weight of 359.49 g/mol. Its IUPAC name is (E)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-methyl-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-methyl-3-phenylprop-2-en-1-one
PubChem CID14247559
Molecular FormulaC20H25NO3S
Molecular Weight359.49 g/mol
Exact Mass359.16
IUPAC Name(E)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-methyl-3-phenylprop-2-en-1-one
SMILESC/C(=C\c1ccccc1)C(=O)N1[C@@H]2C[C@H]3CC[C@]2(CS1(=O)=O)C3(C)C
InChIInChI=1S/C20H25NO3S/c1-14(11-15-7-5-4-6-8-15)18(22)21-17-12-16-9-10-20(17,19(16,2)3)13-25(21,23)24/h4-8,11,16-17H,9-10,12-13H2,1-3H3/b14-11+/t16-,17-,20-/m1/s1
InChIKeyQCJMVQNMURTKFV-NFCPCRNCSA-N
XLogP3.46
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.49
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-methyl-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-methyl-3-phenylprop-2-en-1-one (CID 14247559) is (E)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-methyl-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-methyl-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-methyl-3-phenylprop-2-en-1-one is C/C(=C\c1ccccc1)C(=O)N1[C@@H]2C[C@H]3CC[C@]2(CS1(=O)=O)C3(C)C.
What is the InChIKey of (E)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-methyl-3-phenylprop-2-en-1-one?
The InChIKey is QCJMVQNMURTKFV-NFCPCRNCSA-N. The full InChI is InChI=1S/C20H25NO3S/c1-14(11-15-7-5-4-6-8-15)18(22)21-17-12-16-9-10-20(17,19(16,2)3)13-25(21,23)24/h4-8,11,16-17H,9-10,12-13H2,1-3H3/b14-11+/t16-,17-,20-/m1/s1.
What are the key properties of (E)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-methyl-3-phenylprop-2-en-1-one?
(E)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-methyl-3-phenylprop-2-en-1-one has a molecular weight of 359.49 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-methyl-3-phenylprop-2-en-1-one is sourced from PubChem (CID 14247559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).